Organophosphates act as the chief constituents of pesticides and nerve agents, and their toxicological effects have caused harm not just to our environment but to human beings as well. Here, we have observed how interaction of Organophosphates (OPs) with the synaptic enzyme Acetylcholinesterase (AChE) can provide effective insights into studying the biological manifestation of OPs causing human ailments like neurodegenerative diseases. To further analyze how these OP components when bound with functional enzymes in the human body induce neurodegenerative disorders, we present an in-silicoanalysis of the toxicity of Organophosphates (OPs) by their interaction with Acetyl cholinesterase (AChE), the enzyme responsible for regulating neuronal signalling and transmission among muscles and motor nerves. Computational analysis was done using molecular docking and density functional theory (DFT) approaches, where molecular docking simulations helped determine the binding affinity evaluation, interaction sites, and conformations of AChE when docked with OPs. DFT estimations explored molecular mechanisms for OP toxicity, electronic properties and reactivity of OP compounds selectively. Through docking results, relatively strong binding affinities between OPs and AChE was observed which suggested OPs potential interference with the enzyme's function. The molecular dynamics simulations for their interaction provided important insights for the molecular basis of organophosphate toxicity, emphasizing the importance of their interaction with neuronal functioning enzymes. Such computational approach could provide a valuable framework for OP toxicology prediction, along with further analysis for in-vitro and in-vivo experiments.